============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. HIS 1 0.900 4.128 138.793 19.145 -99.200 -91.000 HIS 2 0.900 9.561 133.401 19.190 -99.200 -91.000 TYR 3 0.840 6.788 133.256 22.602 -99.200 -91.000 TRP 6 1.040 5.399 129.542 18.697 -99.200 -91.000 TRP6 6 1.020 6.656 128.730 20.525 -99.200 -91.000 TYR 10 0.840 -1.972 126.540 24.280 -99.200 -91.000 PHE 23 1.000 1.127 130.247 22.647 -99.200 -91.000 HIS 26 0.900 3.740 135.736 24.070 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hugB1 HIS 25 HA -0.03 -0.06 0.25 -0.75 4.63 4.04 3hugB1 HIS 25 HB2 -0.08 -0.05 0.04 -0.04 3.26 3.14 3hugB1 HIS 25 HB3 0.00 0.08 0.08 -0.04 3.20 3.32 3hugB1 HIS 25 HD2 0.26 0.07 0.01 -0.04 6.97 7.27 3hugB1 HIS 25 HE1 0.06 0.06 0.03 -0.04 7.75 7.85 3hugB1 HIS 26 H 0.13 0.15 0.11 -0.55 8.41 8.25 3hugB1 HIS 26 HA -0.13 0.13 0.24 -0.75 4.63 4.12 3hugB1 HIS 26 HB2 -0.04 0.02 0.06 -0.04 3.26 3.26 3hugB1 HIS 26 HB3 -0.12 0.06 0.09 -0.04 3.20 3.18 3hugB1 HIS 26 HD2 0.10 0.01 -0.06 -0.04 6.97 6.98 3hugB1 HIS 26 HE1 -0.79 0.04 0.00 -0.04 7.75 6.95 3hugB1 TYR 27 H -1.02 0.07 -0.32 -0.55 8.29 6.47 3hugB1 TYR 27 HA -1.64 0.05 0.31 -0.75 4.56 2.53 3hugB1 TYR 27 HB2 -1.07 0.03 0.02 -0.04 3.06 2.00 3hugB1 TYR 27 HB3 -0.66 0.02 -0.04 -0.04 2.98 2.26 3hugB1 TYR 27 HD2 -1.88 0.01 -0.02 -0.04 7.15 5.23 3hugB1 TYR 27 HE2 -0.86 0.02 -0.04 -0.04 6.85 5.92 3hugB1 ALA 28 H -0.66 0.34 -0.21 -0.55 8.40 7.32 3hugB1 ALA 28 HA 0.01 -0.04 0.29 -0.75 4.34 3.84 3hugB1 ALA 28 HB3 -0.04 0.04 0.06 -0.04 1.41 1.43 3hugB1 MET 29 H -0.00 0.46 -0.53 -0.55 8.47 7.85 3hugB1 MET 29 HA 0.08 0.09 0.62 -0.75 4.52 4.57 3hugB1 MET 29 HB2 0.26 0.12 0.08 -0.04 2.15 2.58 3hugB1 MET 29 HB3 0.11 -0.05 0.15 -0.04 2.03 2.20 3hugB1 MET 29 HG2 0.05 0.02 -0.01 -0.04 2.63 2.65 3hugB1 MET 29 HG3 0.08 -0.01 0.02 -0.04 2.56 2.61 3hugB1 MET 29 HE3 0.04 -0.01 0.02 -0.04 2.10 2.11 3hugB1 TRP 30 H 0.16 0.97 -0.07 -0.55 7.97 8.48 3hugB1 TRP 30 HA -0.23 0.07 0.48 -0.75 4.62 4.19 3hugB1 TRP 30 HB2 -0.89 0.15 0.10 -0.04 3.23 2.55 3hugB1 TRP 30 HB3 -0.98 -0.09 0.03 -0.04 3.23 2.15 3hugB1 TRP 30 HD1 -0.14 -0.08 -0.25 -0.04 7.22 6.71 3hugB1 TRP 30 HE1 -0.03 0.01 -0.13 -0.04 10.20 10.01 3hugB1 TRP 30 HE3 -0.26 0.01 -0.04 -0.04 7.59 7.26 3hugB1 TRP 30 HZ2 0.12 0.01 -0.06 -0.04 7.44 7.47 3hugB1 TRP 30 HZ3 0.11 0.08 0.04 -0.04 7.13 7.32 3hugB1 TRP 30 HH2 0.16 -0.01 -0.03 -0.04 7.19 7.28 3hugB1 ASP 31 H 0.07 0.30 -0.20 -0.55 8.40 8.02 3hugB1 ASP 31 HA 0.22 0.03 0.29 -0.75 4.63 4.41 3hugB1 ASP 31 HB2 0.16 0.04 -0.15 -0.04 2.71 2.73 3hugB1 ASP 31 HB3 0.21 0.01 0.04 -0.04 2.70 2.91 3hugB1 ALA 32 H 0.04 0.18 -0.24 -0.55 8.40 7.84 3hugB1 ALA 32 HA 0.06 0.12 0.33 -0.75 4.34 4.09 3hugB1 ALA 32 HB3 0.01 0.02 0.04 -0.04 1.41 1.45 3hugB1 ALA 33 H -0.04 0.15 -0.06 -0.55 8.40 7.90 3hugB1 ALA 33 HA -0.06 0.04 0.40 -0.75 4.34 3.96 3hugB1 ALA 33 HB3 -0.18 0.03 0.00 -0.04 1.41 1.22 3hugB1 TYR 34 H 0.06 0.65 -0.28 -0.55 8.29 8.17 3hugB1 TYR 34 HA 0.01 -0.07 0.33 -0.75 4.56 4.07 3hugB1 TYR 34 HB2 -0.05 -0.05 0.01 -0.04 3.06 2.93 3hugB1 TYR 34 HB3 0.14 0.16 0.10 -0.04 2.98 3.34 3hugB1 TYR 34 HD2 0.26 -0.01 -0.06 -0.04 7.15 7.30 3hugB1 TYR 34 HE2 0.12 0.00 -0.06 -0.04 6.85 6.87 3hugB1 VAL 35 H 0.15 0.51 -0.06 -0.55 8.24 8.29 3hugB1 VAL 35 HA -0.15 0.04 0.43 -0.75 4.13 3.69 3hugB1 VAL 35 HB 0.10 0.10 0.19 -0.04 2.12 2.47 3hugB1 VAL 35 HG13 0.02 0.01 -0.10 -0.04 0.97 0.86 3hugB1 VAL 35 HG23 0.19 -0.01 0.00 -0.04 0.95 1.09 3hugB1 LEU 36 H -0.02 0.67 -0.12 -0.55 8.37 8.36 3hugB1 LEU 36 HA -0.04 0.10 0.57 -0.75 4.35 4.24 3hugB1 LEU 36 HB2 -0.04 -0.05 0.03 -0.04 1.64 1.54 3hugB1 LEU 36 HB3 -0.03 -0.03 0.11 -0.04 1.64 1.64 3hugB1 LEU 36 HG -0.01 0.11 -0.04 -0.04 1.64 1.65 3hugB1 LEU 36 HD13 -0.02 -0.03 -0.08 -0.04 0.93 0.76 3hugB1 LEU 36 HD23 -0.01 -0.00 -0.08 -0.04 0.89 0.76 3hugB1 GLY 37 H -0.11 0.40 -0.54 -0.55 8.43 7.63 3hugB1 GLY 37 HA2 -0.10 0.02 0.30 -0.51 4.01 3.72 3hugB1 GLY 37 HA3 -0.07 0.07 0.55 -0.51 4.01 4.05 3hugB1 ALA 38 H -0.06 0.48 -0.04 -0.55 8.40 8.23 3hugB1 ALA 38 HA -0.06 0.21 0.57 -0.75 4.34 4.31 3hugB1 ALA 38 HB3 -0.07 -0.02 0.01 -0.04 1.41 1.29 3hugB1 LEU 39 H -0.05 0.16 -0.26 -0.55 8.37 7.68 3hugB1 LEU 39 HA -0.16 -0.00 0.54 -0.75 4.35 3.98 3hugB1 LEU 39 HB2 0.04 0.06 -0.02 -0.04 1.64 1.69 3hugB1 LEU 39 HB3 0.04 0.03 -0.12 -0.04 1.64 1.54 3hugB1 LEU 39 HG -0.13 -0.07 -0.23 -0.04 1.64 1.16 3hugB1 LEU 39 HD13 -0.40 -0.02 -0.15 -0.04 0.93 0.32 3hugB1 LEU 39 HD23 0.19 0.01 -0.12 -0.04 0.89 0.92 3hugB1 SER 40 H -0.09 0.09 0.18 -0.55 8.46 8.09 3hugB1 SER 40 HA -0.02 0.18 0.42 -0.75 4.49 4.31 3hugB1 SER 40 HB2 -0.01 0.03 0.17 -0.04 3.95 4.10 3hugB1 SER 40 HB3 -0.05 0.14 0.18 -0.04 3.93 4.16 3hugB1 ALA 41 H 0.01 0.19 0.17 -0.55 8.40 8.22 3hugB1 ALA 41 HA 0.04 0.18 0.39 -0.75 4.34 4.20 3hugB1 ALA 41 HB3 0.03 0.03 0.09 -0.04 1.41 1.52 3hugB1 ALA 42 H 0.04 0.08 -0.13 -0.55 8.40 7.84 3hugB1 ALA 42 HA 0.08 0.15 0.54 -0.75 4.34 4.35 3hugB1 ALA 42 HB3 0.06 0.03 0.04 -0.04 1.41 1.50 3hugB1 ASP 43 H 0.06 0.06 -0.29 -0.55 8.40 7.68 3hugB1 ASP 43 HA 0.32 0.07 0.43 -0.75 4.63 4.70 3hugB1 ASP 43 HB2 -0.07 0.00 0.08 -0.04 2.71 2.68 3hugB1 ASP 43 HB3 -0.23 0.03 -0.03 -0.04 2.70 2.43 3hugB1 ARG 44 H 0.11 0.64 -0.27 -0.55 8.46 8.39 3hugB1 ARG 44 HA 0.33 0.00 0.34 -0.75 4.34 4.26 3hugB1 ARG 44 HB2 0.12 0.16 -0.02 -0.04 1.90 2.11 3hugB1 ARG 44 HB3 0.12 0.05 0.07 -0.04 1.80 1.99 3hugB1 ARG 44 HG2 0.22 -0.03 -0.18 -0.04 1.67 1.64 3hugB1 ARG 44 HG3 0.38 -0.04 0.01 -0.04 1.67 1.98 3hugB1 ARG 44 HD2 0.07 0.00 -0.03 -0.04 3.22 3.22 3hugB1 ARG 44 HD3 0.04 0.07 -0.03 -0.04 3.22 3.26 3hugB1 ARG 45 H 0.13 0.45 -0.22 -0.55 8.46 8.27 3hugB1 ARG 45 HA 0.09 0.04 0.50 -0.75 4.34 4.22 3hugB1 ARG 45 HB2 0.08 0.06 0.12 -0.04 1.90 2.12 3hugB1 ARG 45 HB3 0.06 -0.02 0.02 -0.04 1.80 1.81 3hugB1 ARG 45 HG2 0.06 -0.02 0.02 -0.04 1.67 1.69 3hugB1 ARG 45 HG3 0.08 0.03 0.06 -0.04 1.67 1.80 3hugB1 ARG 45 HD2 0.06 0.04 -0.02 -0.04 3.22 3.26 3hugB1 ARG 45 HD3 0.05 -0.03 0.00 -0.04 3.22 3.20 3hugB1 GLU 46 H 0.17 0.47 -0.18 -0.55 8.60 8.52 3hugB1 GLU 46 HA 0.07 0.02 0.49 -0.75 4.29 4.12 3hugB1 GLU 46 HB2 0.22 0.10 0.15 -0.04 2.09 2.52 3hugB1 GLU 46 HB3 0.39 0.07 0.14 -0.04 1.99 2.55 3hugB1 GLU 46 HG2 0.10 -0.04 -0.11 -0.04 2.34 2.25 3hugB1 GLU 46 HG3 0.15 -0.00 0.05 -0.04 2.34 2.50 3hugB1 PHE 47 H 0.35 0.69 -0.13 -0.55 8.34 8.70 3hugB1 PHE 47 HA -0.45 -0.03 0.47 -0.75 4.62 3.85 3hugB1 PHE 47 HB2 0.43 0.01 0.06 -0.04 3.15 3.62 3hugB1 PHE 47 HB3 0.07 0.13 0.07 -0.04 3.06 3.28 3hugB1 PHE 47 HD2 -0.63 0.01 -0.06 -0.04 7.28 6.56 3hugB1 PHE 47 HE2 -0.23 -0.00 -0.13 -0.04 7.38 6.98 3hugB1 PHE 47 HZ -0.01 -0.02 -0.14 -0.04 7.32 7.12 3hugB1 GLU 48 H 0.05 0.58 -0.10 -0.55 8.60 8.58 3hugB1 GLU 48 HA -0.31 0.02 0.41 -0.75 4.29 3.66 3hugB1 GLU 48 HB2 0.02 0.05 0.13 -0.04 2.09 2.25 3hugB1 GLU 48 HB3 -0.03 -0.03 -0.01 -0.04 1.99 1.89 3hugB1 GLU 48 HG2 0.08 -0.04 -0.00 -0.04 2.34 2.34 3hugB1 GLU 48 HG3 0.20 0.21 0.03 -0.04 2.34 2.74 3hugB1 ALA 49 H -0.06 0.54 -0.24 -0.55 8.40 8.09 3hugB1 ALA 49 HA -0.08 0.03 0.50 -0.75 4.34 4.04 3hugB1 ALA 49 HB3 -0.03 0.03 0.12 -0.04 1.41 1.49 3hugB1 HIS 50 H -0.19 0.60 -0.00 -0.55 8.41 8.27 3hugB1 HIS 50 HA -0.21 0.02 0.36 -0.75 4.63 4.04 3hugB1 HIS 50 HB2 -0.79 -0.01 0.09 -0.04 3.26 2.51 3hugB1 HIS 50 HB3 -0.79 0.07 0.14 -0.04 3.20 2.58 3hugB1 HIS 50 HD2 -0.38 0.04 -0.16 -0.04 6.97 6.42 3hugB1 HIS 50 HE1 0.33 0.02 0.01 -0.04 7.75 8.06 3hugB1 LEU 51 H -0.46 0.57 -0.37 -0.55 8.37 7.56 3hugB1 LEU 51 HA -0.50 -0.07 0.29 -0.75 4.35 3.32 3hugB1 LEU 51 HB2 -0.43 0.18 0.11 -0.04 1.64 1.46 3hugB1 LEU 51 HB3 -0.33 -0.04 -0.09 -0.04 1.64 1.14 3hugB1 LEU 51 HG -1.47 0.13 -0.05 -0.04 1.64 0.20 3hugB1 LEU 51 HD13 -0.61 -0.01 -0.09 -0.04 0.93 0.18 3hugB1 LEU 51 HD23 -0.43 -0.03 -0.19 -0.04 0.89 0.20 3hugB1 ALA 52 H -0.22 0.43 -0.32 -0.55 8.40 7.74 3hugB1 ALA 52 HA -0.13 0.00 0.39 -0.75 4.34 3.85 3hugB1 ALA 52 HB3 -0.10 0.03 0.12 -0.04 1.41 1.42 3hugB1 GLY 53 H -0.21 0.31 -0.32 -0.55 8.43 7.67 3hugB1 GLY 53 HA2 -0.11 0.18 0.90 -0.51 4.01 4.47 3hugB1 GLY 53 HA3 -0.11 -0.05 0.36 -0.51 4.01 3.70 3hugB1 CYS 54 H -0.27 0.42 -0.33 -0.55 8.50 7.78 3hugB1 CYS 54 HA -0.15 0.16 0.54 -0.75 4.58 4.38 3hugB1 CYS 54 HB2 -0.54 0.14 0.07 -0.04 2.97 2.59 3hugB1 CYS 54 HB3 -0.88 0.08 0.08 -0.04 2.97 2.21 3hugB1 PRO 55 HA -0.06 0.09 0.40 -0.51 4.44 4.37 3hugB1 PRO 55 HB2 -0.03 0.01 -0.02 -0.04 2.28 2.21 3hugB1 PRO 55 HB3 -0.03 0.06 0.08 -0.04 2.02 2.09 3hugB1 PRO 55 HG2 -0.04 0.06 0.04 -0.04 2.03 2.05 3hugB1 PRO 55 HG3 -0.05 0.09 0.05 -0.04 2.03 2.08 3hugB1 PRO 55 HD2 -0.07 0.14 0.07 -0.04 3.68 3.78 3hugB1 PRO 55 HD3 -0.09 0.20 -0.14 -0.04 3.65 3.57 3hugB1 GLU 56 H -0.00 0.10 -0.38 -0.55 8.60 7.77 3hugB1 GLU 56 HA 0.03 0.14 0.56 -0.75 4.29 4.27 3hugB1 GLU 56 HB2 0.11 -0.04 0.10 -0.04 2.09 2.22 3hugB1 GLU 56 HB3 0.12 0.03 -0.04 -0.04 1.99 2.06 3hugB1 GLU 56 HG2 0.04 0.04 0.02 -0.04 2.34 2.40 3hugB1 GLU 56 HG3 0.02 -0.02 -0.02 -0.04 2.34 2.28 3hugB1 CYS 57 H 0.08 0.15 -0.00 -0.55 8.50 8.19 3hugB1 CYS 57 HA 0.13 0.03 0.47 -0.75 4.58 4.46 3hugB1 CYS 57 HB2 -0.05 0.17 0.12 -0.04 2.97 3.17 3hugB1 CYS 57 HB3 0.07 0.01 -0.04 -0.04 2.97 2.96 3hugB1 ARG 58 H -0.08 0.58 -0.12 -0.55 8.46 8.29 3hugB1 ARG 58 HA -0.08 0.01 0.33 -0.75 4.34 3.84 3hugB1 ARG 58 HB2 -0.12 0.16 0.03 -0.04 1.90 1.93 3hugB1 ARG 58 HB3 -0.06 0.04 0.07 -0.04 1.80 1.82 3hugB1 ARG 58 HG2 -0.04 -0.00 -0.06 -0.04 1.67 1.52 3hugB1 ARG 58 HG3 -0.05 -0.07 0.05 -0.04 1.67 1.56 3hugB1 ARG 58 HD2 -0.06 -0.03 -0.03 -0.04 3.22 3.06 3hugB1 ARG 58 HD3 -0.11 -0.04 -0.05 -0.04 3.22 2.97 3hugB1 GLY 59 H 0.01 0.40 -0.38 -0.55 8.43 7.91 3hugB1 GLY 59 HA2 0.02 0.01 0.39 -0.51 4.01 3.91 3hugB1 GLY 59 HA3 0.02 0.07 0.32 -0.51 4.01 3.91 3hugB1 ALA 60 H 0.06 0.50 -0.09 -0.55 8.40 8.32 3hugB1 ALA 60 HA 0.06 0.03 0.57 -0.75 4.34 4.24 3hugB1 ALA 60 HB3 0.11 0.00 0.15 -0.04 1.41 1.63 3hugB1 VAL 61 H 0.09 0.62 -0.05 -0.55 8.24 8.36 3hugB1 VAL 61 HA 0.16 0.00 0.37 -0.75 4.13 3.90 3hugB1 VAL 61 HB 0.23 -0.01 0.02 -0.04 2.12 2.31 3hugB1 VAL 61 HG13 0.27 0.01 0.02 -0.04 0.97 1.22 3hugB1 VAL 61 HG23 0.05 0.05 0.07 -0.04 0.95 1.07 3hugB1 THR 62 H 0.05 0.49 -0.16 -0.55 8.28 8.11 3hugB1 THR 62 HA 0.05 -0.01 0.43 -0.75 4.39 4.10 3hugB1 THR 62 HB 0.03 0.15 0.18 -0.04 4.32 4.64 3hugB1 THR 62 HG23 0.02 -0.02 -0.09 -0.04 1.22 1.09 3hugB1 GLU 63 H 0.05 0.47 -0.25 -0.55 8.60 8.32 3hugB1 GLU 63 HA 0.03 0.01 0.53 -0.75 4.29 4.10 3hugB1 GLU 63 HB2 0.05 0.22 0.17 -0.04 2.09 2.48 3hugB1 GLU 63 HB3 0.04 -0.09 0.04 -0.04 1.99 1.94 3hugB1 GLU 63 HG2 0.03 -0.07 0.06 -0.04 2.34 2.32 3hugB1 GLU 63 HG3 0.04 0.32 0.13 -0.04 2.34 2.79 3hugB1 LEU 64 H 0.06 0.43 -0.32 -0.55 8.37 7.99 3hugB1 LEU 64 HA 0.04 0.12 0.76 -0.75 4.35 4.51 3hugB1 LEU 64 HB2 0.08 0.09 0.06 -0.04 1.64 1.84 3hugB1 LEU 64 HB3 0.05 -0.09 0.12 -0.04 1.64 1.68 3hugB1 LEU 64 HG 0.07 0.26 -0.01 -0.04 1.64 1.92 3hugB1 LEU 64 HD13 0.07 -0.03 -0.16 -0.04 0.93 0.76 3hugB1 LEU 64 HD23 0.04 -0.00 -0.11 -0.04 0.89 0.78 3hugB1 CYS 65 H 0.05 0.38 -0.15 -0.55 8.50 8.22 3hugB1 CYS 65 HA 0.04 0.05 0.16 -0.75 4.58 4.08 3hugB1 CYS 65 HB2 0.04 -0.04 0.13 -0.04 2.97 3.05 3hugB1 CYS 65 HB3 0.06 0.07 0.08 -0.04 2.97 3.13 3hugB1 GLY 66 H 0.02 0.16 -0.51 -0.55 8.43 7.56 3hugB1 GLY 66 HA2 0.01 0.09 0.59 -0.51 4.01 4.19 3hugB1 GLY 66 HA3 0.01 0.04 0.27 -0.51 4.01 3.82 3hugB1 VAL 67 H 0.02 0.67 -0.19 -0.55 8.24 8.19 3hugB1 VAL 67 HA 0.01 0.05 0.29 -0.75 4.13 3.73 3hugB1 VAL 67 HB 0.02 0.18 0.16 -0.04 2.12 2.44 3hugB1 VAL 67 HG13 0.01 -0.02 -0.13 -0.04 0.97 0.78 3hugB1 VAL 67 HG23 0.02 -0.01 0.03 -0.04 0.95 0.94 3hugB1 PRO 68 HA -0.01 0.05 0.52 -0.51 4.44 4.49 3hugB1 PRO 68 HB2 -0.01 0.02 0.02 -0.04 2.28 2.27 3hugB1 PRO 68 HB3 -0.02 0.07 0.07 -0.04 2.02 2.10 3hugB1 PRO 68 HG2 -0.01 0.12 0.06 -0.04 2.03 2.16 3hugB1 PRO 68 HG3 -0.01 0.03 -0.06 -0.04 2.03 1.95 3hugB1 PRO 68 HD2 0.01 0.25 -0.11 -0.04 3.68 3.78 3hugB1 PRO 68 HD3 0.01 0.17 0.15 -0.04 3.65 3.94 3hugB1 ALA 69 H 0.00 0.23 -0.31 -0.55 8.40 7.77 3hugB1 ALA 69 HA -0.00 0.03 0.37 -0.75 4.34 3.99 3hugB1 ALA 69 HB3 0.00 0.05 0.06 -0.04 1.41 1.48 3hugB1 LEU 70 H 0.00 0.29 -0.31 -0.55 8.37 7.80 3hugB1 LEU 70 HA 0.00 0.06 0.49 -0.75 4.35 4.15 3hugB1 LEU 70 HB2 0.00 0.08 0.15 -0.04 1.64 1.83 3hugB1 LEU 70 HB3 0.00 -0.06 0.01 -0.04 1.64 1.55 3hugB1 LEU 70 HG 0.01 0.18 0.07 -0.04 1.64 1.86 3hugB1 LEU 70 HD13 0.01 -0.03 -0.04 -0.04 0.93 0.83 3hugB1 LEU 70 HD23 0.00 -0.01 -0.02 -0.04 0.89 0.82 3hugB1 LEU 71 H -0.00 0.69 0.10 -0.55 8.37 8.61 3hugB1 LEU 71 HA -0.00 -0.03 0.47 -0.75 4.35 4.04 3hugB1 LEU 71 HB2 -0.00 0.09 0.24 -0.04 1.64 1.92 3hugB1 LEU 71 HB3 -0.01 -0.00 -0.03 -0.04 1.64 1.56 3hugB1 LEU 71 HG -0.01 -0.04 0.02 -0.04 1.64 1.57 3hugB1 LEU 71 HD13 -0.00 -0.01 0.01 -0.04 0.93 0.89 3hugB1 LEU 71 HD23 -0.00 -0.01 -0.09 -0.04 0.89 0.74 3hugB1 SER 72 H -0.00 0.50 -0.39 -0.55 8.46 8.02 3hugB1 SER 72 HA -0.01 0.05 0.38 -0.75 4.49 4.16 3hugB1 SER 72 HB2 -0.01 -0.09 0.12 -0.04 3.95 3.92 3hugB1 SER 72 HB3 -0.01 0.01 0.07 -0.04 3.93 3.96 3hugB1 GLN 73 H -0.00 0.45 -0.53 -0.55 8.47 7.84 3hugB1 GLN 73 HA -0.00 0.06 0.59 -0.75 4.36 4.25 3hugB1 GLN 73 HB2 -0.00 0.15 0.12 -0.04 2.15 2.38 3hugB1 GLN 73 HB3 -0.00 -0.10 0.10 -0.04 2.02 1.98 3hugB1 GLN 73 HG2 -0.00 -0.06 0.04 -0.04 2.40 2.34 3hugB1 GLN 73 HG3 -0.00 0.14 0.05 -0.04 2.39 2.54 3hugB1 GLN 73 HE21 0.00 -0.08 0.01 -0.04 6.97 6.87 3hugB1 GLN 73 HE22 0.00 0.13 0.03 -0.04 7.69 7.82 3hugB1 LEU 74 H -0.00 0.45 -0.21 -0.55 8.37 8.06 3hugB1 LEU 74 HA -0.00 0.10 0.92 -0.75 4.35 4.62 3hugB1 LEU 74 HB2 -0.00 0.07 0.01 -0.04 1.64 1.68 3hugB1 LEU 74 HB3 -0.00 -0.11 0.07 -0.04 1.64 1.56 3hugB1 LEU 74 HG -0.00 0.07 -0.05 -0.04 1.64 1.62 3hugB1 LEU 74 HD13 -0.00 -0.02 -0.04 -0.04 0.93 0.83 3hugB1 LEU 74 HD23 -0.00 0.02 -0.32 -0.04 0.89 0.55 3hugB1 ASP 75 H -0.00 0.05 0.18 -0.55 8.40 8.08 3hugB1 ASP 75 HA -0.01 0.27 0.75 -0.75 4.63 4.89 3hugB1 ASP 75 HB2 -0.00 -0.14 0.12 -0.04 2.71 2.65 3hugB1 ASP 75 HB3 -0.00 -0.05 0.14 -0.04 2.70 2.75 3hugB1 ARG 76 H -0.01 0.22 0.16 -0.55 8.46 8.28 3hugB1 ARG 76 HA -0.01 0.13 0.30 -0.75 4.34 4.01 3hugB1 ARG 76 HB2 -0.01 0.04 0.10 -0.04 1.90 2.00 3hugB1 ARG 76 HB3 -0.01 0.08 0.14 -0.04 1.80 1.96 3hugB1 ARG 76 HG2 -0.01 -0.07 0.06 -0.04 1.67 1.61 3hugB1 ARG 76 HG3 -0.01 0.01 -0.19 -0.04 1.67 1.44 3hugB1 ARG 76 HD2 -0.01 0.04 0.03 -0.04 3.22 3.24 3hugB1 ARG 76 HD3 -0.01 0.01 0.01 -0.04 3.22 3.20 3hugB1 ASP 77 H -0.00 0.07 -0.25 -0.55 8.40 7.67 3hugB1 ASP 77 HA -0.00 0.11 0.46 -0.75 4.63 4.44 3hugB1 ASP 77 HB2 -0.00 0.01 0.02 -0.04 2.71 2.70 3hugB1 ASP 77 HB3 -0.00 0.06 0.04 -0.04 2.70 2.76 3hugB1 GLU 78 H -0.00 0.10 -0.13 -0.55 8.60 8.02 3hugB1 GLU 78 HA -0.00 0.06 0.39 -0.75 4.29 3.98 3hugB1 GLU 78 HB2 -0.00 0.10 0.17 -0.04 2.09 2.31 3hugB1 GLU 78 HB3 -0.00 0.05 0.08 -0.04 1.99 2.08 3hugB1 GLU 78 HG2 -0.00 0.04 0.07 -0.04 2.34 2.40 3hugB1 GLU 78 HG3 -0.00 -0.13 0.13 -0.04 2.34 2.30 3hugB1 VAL 79 H -0.00 0.38 -0.28 -0.55 8.24 7.79 3hugB1 VAL 79 HA -0.00 0.03 0.26 -0.75 4.13 3.66 3hugB1 VAL 79 HB -0.01 0.07 0.09 -0.04 2.12 2.23 3hugB1 VAL 79 HG13 -0.01 -0.01 -0.09 -0.04 0.97 0.82 3hugB1 VAL 79 HG23 -0.01 0.05 -0.07 -0.04 0.95 0.89 3hugB1 ALA 80 H -0.01 0.58 -0.08 -0.55 8.40 8.36 3hugB1 ALA 80 HA -0.01 -0.01 0.48 -0.75 4.34 4.05 3hugB1 ALA 80 HB3 -0.01 0.01 0.13 -0.04 1.41 1.51 3hugB1 ALA 81 H -0.00 0.58 -0.18 -0.55 8.40 8.25 3hugB1 ALA 81 HA -0.00 -0.02 0.44 -0.75 4.34 4.00 3hugB1 ALA 81 HB3 -0.00 0.02 0.09 -0.04 1.41 1.48 3hugB1 ILE 82 H -0.00 0.41 -0.19 -0.55 8.25 7.92 3hugB1 ILE 82 HA -0.00 0.03 0.42 -0.75 4.18 3.87 3hugB1 ILE 82 HB -0.00 0.16 0.14 -0.04 1.89 2.15 3hugB1 ILE 82 HG12 -0.00 -0.04 -0.00 -0.04 1.49 1.41 3hugB1 ILE 82 HG13 -0.00 0.10 0.02 -0.04 1.21 1.29 3hugB1 ILE 82 HG23 -0.00 -0.02 -0.12 -0.04 0.93 0.75 3hugB1 ILE 82 HD13 -0.00 -0.03 -0.07 -0.04 0.88 0.73 3hugB1 SER 83 H -0.00 0.38 -0.19 -0.55 8.46 8.10 3hugB1 SER 83 HA -0.00 0.04 0.46 -0.75 4.49 4.23 3hugB1 SER 83 HB2 -0.00 0.10 0.23 -0.04 3.95 4.23 3hugB1 SER 83 HB3 -0.00 -0.03 -0.01 -0.04 3.93 3.85 3hugB1 GLU 84 H -0.00 0.58 0.09 -0.55 8.60 8.73 3hugB1 GLU 84 HA -0.00 -0.01 0.33 -0.75 4.29 3.85 3hugB1 GLU 84 HB2 -0.00 0.06 0.15 -0.04 2.09 2.25 3hugB1 GLU 84 HB3 -0.00 -0.02 0.04 -0.04 1.99 1.96 3hugB1 GLU 84 HG2 -0.00 -0.03 0.05 -0.04 2.34 2.32 3hugB1 GLU 84 HG3 -0.00 -0.03 0.07 -0.04 2.34 2.33 3hugB1 SER 85 H -0.00 0.25 -0.88 -0.55 8.46 7.28 3hugB1 SER 85 HA -0.00 0.04 0.27 -0.75 4.49 4.04 3hugB1 SER 85 HB2 -0.00 -0.12 0.05 -0.04 3.95 3.84 3hugB1 SER 85 HB3 -0.00 0.33 0.14 -0.04 3.93 4.36 3hugB1 ALA 86 H -0.00 0.58 -0.32 -0.55 8.40 8.12 3hugB1 ALA 86 HA -0.00 0.07 0.29 -0.75 4.34 3.94 3hugB1 ALA 86 HB3 -0.00 0.00 0.10 -0.04 1.41 1.47